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Congeneric ligands similar to TN4
Computationally docked structures of congeneric ligands similar to
BDBM17446
. This Compound is an exact match to PDB HET ID
TN4
in crystal structure
1B6A
, and this crystal structure was used to guide the docking calculations.
Protein
1B6A
Reference
TN4
,
BDBM17446
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17446
1B6A-results_17446.mol2
6.2442
1;1050;1320
BDBM36588
1B6A-results_36588.mol2
5.8070
1
BDBM36589
1B6A-results_36589.mol2
3.4764
0.40
BDBM36591
1B6A-results_36591.mol2
3.9322
8
BDBM36595
1B6A-results_36595.mol2
4.8858
2
BDBM36596
1B6A-results_36596.mol2
3.9993
4
BDBM36597
1B6A-results_36597.mol2
4.0410
0.10
BDBM50131563
1B6A-results_50131563.mol2
5.8064
53600
BDBM50137403
1B6A-results_50137403.mol2
5.9708
0.43
BDBM50137405
1B6A-results_50137405.mol2
6.4784
0.39
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TN4 from the 1B6A is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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